sodium 3-cyclopentylpropanoate

C8H13NaO2 — CID 162201470

IUPACsodium 3-cyclopentylpropanoate
SMILESO=C([O-])CCC1CCCC1.[Na+]
InChIInChI=1S/C8H14O2.Na/c9-8(10)6-5-7-3-1-2-4-7;/h7H,1-6H2,(H,9,10);/q;+1/p-1
InChIKeyZRQIHTVHBWJCIS-UHFFFAOYSA-M
MW164.18 g/mol
LogP-2.29
Rot. Bonds3

About sodium 3-cyclopentylpropanoate

sodium 3-cyclopentylpropanoate (PubChem CID 162201470) has the molecular formula C8H13NaO2 and a molecular weight of 164.18 g/mol. Its IUPAC name is sodium 3-cyclopentylpropanoate.

Molecular Properties

Compound Namesodium 3-cyclopentylpropanoate
PubChem CID162201470
Molecular FormulaC8H13NaO2
Molecular Weight164.18 g/mol
Exact Mass164.08
IUPAC Namesodium 3-cyclopentylpropanoate
SMILESO=C([O-])CCC1CCCC1.[Na+]
InChIInChI=1S/C8H14O2.Na/c9-8(10)6-5-7-3-1-2-4-7;/h7H,1-6H2,(H,9,10);/q;+1/p-1
InChIKeyZRQIHTVHBWJCIS-UHFFFAOYSA-M
XLogP-2.29
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.18
LogP ≤ 5-2.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

sodium 5-cyclohexylpentanoate
CID 101013497
4-cyclohexylbutanoate;lead(2+)
CID 21118991
bis(4-cyclohexylbutanoate);iron(2+)
CID 22104083
4-cyclohexylbutanoate;hydron;mercury(2+)
CID 21118992
4-cyclohexylbutanoate;hydron;manganese(2+)
CID 21119793
3-(4-azaniumylcyclohexyl)propanoate
CID 40530841
4-cyclohexylbutanoate;oxalic acid
CID 91198160
4-cyclohexyl-2-oxobutanamide
CID 69253318
3-cycloheptyl-1-cyclopropylpropan-1-one
CID 82923813
calcium;3-cyclopentylpropanoic acid;hydride
CID 173013179
copper;3-(4-ethylcyclohexyl)propanoate;3-(3-ethylcyclopentyl)propanoate
CID 71586776
3-[(1S,3S)-3-(2-carboxylatoethyl)-2-oxocyclododecyl]propanoate
CID 7177062

Frequently Asked Questions

What is the IUPAC name of sodium 3-cyclopentylpropanoate?
The IUPAC name of sodium 3-cyclopentylpropanoate (CID 162201470) is sodium 3-cyclopentylpropanoate.
What is the SMILES notation for sodium 3-cyclopentylpropanoate?
The canonical SMILES for sodium 3-cyclopentylpropanoate is O=C([O-])CCC1CCCC1.[Na+].
What is the InChIKey of sodium 3-cyclopentylpropanoate?
The InChIKey is ZRQIHTVHBWJCIS-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H14O2.Na/c9-8(10)6-5-7-3-1-2-4-7;/h7H,1-6H2,(H,9,10);/q;+1/p-1.
What are the key properties of sodium 3-cyclopentylpropanoate?
sodium 3-cyclopentylpropanoate has a molecular weight of 164.18 g/mol, XLogP of -2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-cyclopentylpropanoate is sourced from PubChem (CID 162201470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).